Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 998, Issue -, Pages 57-63Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2012.06.003
Keywords
Density functional calculations; DNA structure; Hydrogen bonding; Mismatched base pair; Solvent effects; Watson-Crick base pair
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Funding
- HPC-Europa2 Transnational Access program of the European Union
- Netherlands Organization for Scientific Research (NWO)
- Ministerio de Ciencia e Innovacion (MICINN) [CTQ2011-25086]
- National Research School Combination - Catalysis (NRSC-C)
- MICINN (Ministry of Science and Innovation, Spain)
- FEDER fund (European Fund for Regional Development) [UNGI08-4E-003]
- ICREA Funding Source: Custom
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We have theoretically analyzed a complete series of Watson-Crick and mismatched DNA base pairs, both in gas phase and in solution. Solvation causes a weakening and lengthening of the hydrogen bonds between the DNA bases because of the stabilization of the lone pairs involved in these bonds. We have also shown that chlorouracil can mimic the behavior of thymine, and thus perfectly incorporate into a DNA strand, in nice agreement with recent experiments involving Escherichia coli. Moreover, through quantitative bond analyses in the framework of Kohn-Sham DFT, we have further consolidated the notion that donor-acceptor orbital interactions between lone-pairs and N-H sigma* orbitals contribute in the same order of magnitude to the hydrogen-bond strength as electrostatic interactions. (c) 2012 Elsevier B.V. All rights reserved.
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